1-(3-methylphenyl)-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione

C19H21N3S — CID 2342719

IUPAC1-(3-methylphenyl)-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione
SMILESCc1cccc(-n2c(=S)n(CN3CCCC3)c3ccccc32)c1
InChIInChI=1S/C19H21N3S/c1-15-7-6-8-16(13-15)22-18-10-3-2-9-17(18)21(19(22)23)14-20-11-4-5-12-20/h2-3,6-10,13H,4-5,11-12,14H2,1H3
InChIKeyTWBDJWQQKWBBJT-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.52
Rot. Bonds3

About 1-(3-methylphenyl)-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione

1-(3-methylphenyl)-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione (PubChem CID 2342719) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione
PubChem CID2342719
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name1-(3-methylphenyl)-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione
SMILESCc1cccc(-n2c(=S)n(CN3CCCC3)c3ccccc32)c1
InChIInChI=1S/C19H21N3S/c1-15-7-6-8-16(13-15)22-18-10-3-2-9-17(18)21(19(22)23)14-20-11-4-5-12-20/h2-3,6-10,13H,4-5,11-12,14H2,1H3
InChIKeyTWBDJWQQKWBBJT-UHFFFAOYSA-N
XLogP4.52
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione?
The IUPAC name of 1-(3-methylphenyl)-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione (CID 2342719) is 1-(3-methylphenyl)-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione.
What is the SMILES notation for 1-(3-methylphenyl)-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione?
The canonical SMILES for 1-(3-methylphenyl)-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione is Cc1cccc(-n2c(=S)n(CN3CCCC3)c3ccccc32)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione?
The InChIKey is TWBDJWQQKWBBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-15-7-6-8-16(13-15)22-18-10-3-2-9-17(18)21(19(22)23)14-20-11-4-5-12-20/h2-3,6-10,13H,4-5,11-12,14H2,1H3.
What are the key properties of 1-(3-methylphenyl)-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione?
1-(3-methylphenyl)-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione has a molecular weight of 323.47 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(pyrrolidin-1-ylmethyl)benzimidazole-2-thione is sourced from PubChem (CID 2342719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).